1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C17H10BrN3O5 — CID 2880215

IUPAC1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10BrN3O5/c18-11-4-6-12(7-5-11)20-16(23)14(15(22)19-17(20)24)9-10-2-1-3-13(8-10)21(25)26/h1-9H,(H,19,22,24)
InChIKeyUUFSSZHQRKROBO-UHFFFAOYSA-N
MW416.19 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2880215) has the molecular formula C17H10BrN3O5 and a molecular weight of 416.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2880215
Molecular FormulaC17H10BrN3O5
Molecular Weight416.19 g/mol
Exact Mass414.98
IUPAC Name1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10BrN3O5/c18-11-4-6-12(7-5-11)20-16(23)14(15(22)19-17(20)24)9-10-2-1-3-13(8-10)21(25)26/h1-9H,(H,19,22,24)
InChIKeyUUFSSZHQRKROBO-UHFFFAOYSA-N
XLogP3.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533381
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126208042
(5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126084118
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357
(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
3-(4-chlorophenyl)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 3066797
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
2-[2-bromo-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932257
[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126070765
(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126066598

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2880215) is 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UUFSSZHQRKROBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O5/c18-11-4-6-12(7-5-11)20-16(23)14(15(22)19-17(20)24)9-10-2-1-3-13(8-10)21(25)26/h1-9H,(H,19,22,24).
What are the key properties of 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 416.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2880215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).